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I. Kuntz · SciRah

Researcher profile · Semantic Scholar

I. Kuntz

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I. Kuntz — researcher profile on SciRah

h-index: 61
Works: 190
Citations: 19K

Most-cited papers

Structure-Based Strategies for Drug Design and Discovery
I. Kuntz
1992Science928 citations
Semantic Scholar
The maximal affinity of ligands.
I. Kuntz, K. Chen, K. Sharp, P. Kollman
1999Proceedings of the National Academy of Sciences of the United States of America773 citations Open access
Semantic Scholar
Molecular recognition and docking algorithms.
N. Brooijmans, I. Kuntz
2003Annual Review of Biophysics and Biomolecular Structure729 citations
Semantic Scholar
DOCK 6: combining techniques to model RNA-small molecule complexes.
P. T. Lang, S. Brozell, Sudipto Mukherjee, E. Pettersen +6 more
2009RNA: A publication of the RNA Society727 citations Open access
Semantic Scholar
DOCK 6: Impact of New Features and Current Docking Performance
W. J. Allen, Trent E. Balius, Sudipto Mukherjee, S. Brozell +5 more
2015Journal of Computational Chemistry726 citations Open access
Semantic Scholar
Critical evaluation of search algorithms for automated molecular docking and database screening
Todd J. A. Ewing, I. Kuntz
1997Journal of Computational Chemistry503 citations Open access
Semantic Scholar
High throughput protein fold identification by using experimental constraints derived from intramolecular cross-links and mass spectrometry
M. Young, Ning Tang, J. Hempel, C. M. Oshiro +4 more
2000Proc. Natl. Acad. Sci. USA439 citations Open access
Semantic Scholar
Development and validation of a modular, extensible docking program: DOCK 5
D. Moustakas, P. T. Lang, S. Pegg, E. Pettersen +3 more
2006J. Comput. Aided Mol. Des.435 citations
Semantic Scholar
Molecular docking to ensembles of protein structures.
R. Knegtel, I. Kuntz, C. M. Oshiro
1997Journal of Molecular Biology396 citations
Semantic Scholar
Structure-based discovery of inhibitors of thymidylate synthase.
B. Shoichet, R. Stroud, D. Santi, I. Kuntz +1 more
1993Science297 citations
Semantic Scholar
Structure-Based Molecular Design
I. Kuntz, Elaine C. Meng, B. Shoichet
1994287 citations
Semantic Scholar
Apolipoprotein (apo) E4 enhances amyloid beta peptide production in cultured neuronal cells: apoE structure as a potential therapeutic target.
Shiming Ye, Yadong Huang, K. Mullendorff, Li-Ming Dong +6 more
2005Proceedings of the National Academy of Sciences of the United States of America271 citations Open access
Semantic Scholar
Structure-based inhibitor design by using protein models for the development of antiparasitic agents.
C. S. Ring, Eugene Sun, J. McKerrow, Garson K. Lee +3 more
1993Proceedings of the National Academy of Sciences of the United States of America252 citations Open access
Semantic Scholar
Flexible ligand docking using a genetic algorithm
C. M. Oshiro, I. Kuntz, J. S. Dixon
1995J. Comput. Aided Mol. Des.241 citations
Semantic Scholar
Free energy calculations for theophylline binding to an RNA aptamer: Comparison of MM-PBSA and thermodynamic integration methods.
H. Gouda, I. Kuntz, D. Case, P. Kollman
2003Biopolymers212 citations
Semantic Scholar
Matching chemistry and shape in molecular docking.
B. Shoichet, I. Kuntz
1993Protein Engineering208 citations
Semantic Scholar
Inclusion of Solvation in Ligand Binding Free Energy Calculations Using the Generalized-Born Model
Xiaoqin Zou, I. Kuntz
1999205 citations
Semantic Scholar
Inhibition of the fusion-inducing conformational change of influenza hemagglutinin by benzoquinones and hydroquinones.
D. Bodian, R. Yamasaki, R. Buswell, J. Stearns +2 more
1993Biochemistry185 citations
Semantic Scholar
Molecular dynamics and free energy analyses of cathepsin D-inhibitor interactions: insight into structure-based ligand design.
Shuang-Hong Huo, Jun-Mei Wang, P. Cieplak, P. Kollman +1 more
2002Journal of Medicinal Chemistry165 citations Open access
Semantic Scholar
Small molecule affinity fingerprinting. A tool for enzyme family subclassification, target identification, and inhibitor design.
D. Greenbaum, W. D. Arnold, Felice Lu, Linda Hayrapetian +7 more
2002Chemistry and Biology146 citations Open access
Semantic Scholar
A genetic algorithm for structure-based de novo design
S. Pegg, Jose J. Haresco, I. Kuntz
2001J. Comput. Aided Mol. Des.123 citations
Semantic Scholar
Molecular docking programs successfully predict the binding of a β-lactamase inhibitory protein to TEM-1 β-lactamase
N. J. Strynadka, M. Eisenstein, E. Katchalski-Katzir, B. Shoichet +12 more
1996Nature Structural Biology112 citations
Semantic Scholar
Structure-based design of parasitic protease inhibitors.
Rong-Shi Li, Xiao-Wu Chen, Baoqing Gong, P. Selzer +12 more
1996Bioorganic & Medicinal Chemistry110 citations Open access
Semantic Scholar
Spectroscopic recognition of guanine dimeric hairpin quadruplexes by a carbocyanine dye.
Qi Chen, I. Kuntz, R. Shafer
1996Proceedings of the National Academy of Sciences of the United States of America108 citations Open access
Semantic Scholar
Structure-based identification of an inducer of the low-pH conformational change in the influenza virus hemagglutinin: irreversible inhibition of infectivity
Lucas R. Hoffman, I. Kuntz, J. White
1997Journal of Virology105 citations Open access
Semantic Scholar
Adenosine analogues as selective inhibitors of glyceraldehyde-3-phosphate dehydrogenase of Trypanosomatidae via structure-based drug design.
Jerome C. Bressi, C. Verlinde, A. Aronov, My Le Shaw +8 more
2001Journal of Medicinal Chemistry103 citations Open access
Semantic Scholar
Investigation of neuraminidase-substrate recognition using molecular dynamics and free energy calculations.
K. Masukawa, P. Kollman, I. Kuntz
2003Journal of Medicinal Chemistry95 citations
Semantic Scholar
Automated site-directed drug design using molecular lattices
R. Lewis, D. Roe, Conrad C. Huang, T. Ferrin +2 more
199282 citations
Semantic Scholar
BUILDER v.2: Improving the chemistry of a de novo design strategy
D. Roe, I. Kuntz
1995J. Comput. Aided Mol. Des.78 citations
Semantic Scholar
A fast and efficient method for 2D and 3D molecular shape description
G. Bemis, I. Kuntz
1992J. Comput. Aided Mol. Des.75 citations
Semantic Scholar
Bile pigments as HIV-1 protease inhibitors and their effects on HIV-1 viral maturation and infectivity in vitro.
F. Mcphee, P. Caldera, G. Bemis, A. Mcdonagh +2 more
1996Biochemical Journal72 citations Open access
Semantic Scholar
A molecular basis for the selectivity of thiadiazole urea inhibitors with stromelysin-1 and gelatinase-A from generalized born molecular dynamics simulations.
Robert C. Rizzo, S. Toba, I. Kuntz
2004Journal of Medicinal Chemistry67 citations Open access
Semantic Scholar
Orientational sampling and rigid-body minimization in molecular docking revisited: On-the-fly optimization and degeneracy removal
Daniel A. Gschwend, I. Kuntz
1996J. Comput. Aided Mol. Des.67 citations
Semantic Scholar
DREAM++: Flexible docking program for virtual combinatorial libraries
Shingo Makino, Todd J. A. Ewing, I. Kuntz
1999J. Comput. Aided Mol. Des.66 citations
Semantic Scholar
Hierarchical database screenings for HIV-1 reverse transcriptase using a pharmacophore model, rigid docking, solvation docking, and MM-PB/SA.
Jun-Mei Wang, Xinshan Kang, I. Kuntz, P. Kollman
2005Journal of Medicinal Chemistry64 citations
Semantic Scholar
A selective irreversible inhibitor targeting a PDZ protein interaction domain.
N. Fujii, Jose J. Haresco, Kathleen A. P. Novak, D. Stokoe +2 more
2003Journal of the American Chemical Society62 citations
Semantic Scholar
Definition of the Extended Substrate Specificity Determinants for β-Tryptases I and II*
J. Harris, Andrew Niles, K. Burdick, M. Maffitt +5 more
2001Journal of Biological Chemistry61 citations Open access
Semantic Scholar
New molecular shape descriptors: Application in database screening
A. Good, Todd J. A. Ewing, Daniel A. Gschwend, I. Kuntz
1995J. Comput. Aided Mol. Des.56 citations
Semantic Scholar
Theory and simulation
I. Kuntz
199456 citations
Semantic Scholar
Evaluating docked complexes with the HINT exponential function and empirical atomic hydrophobicities
Elaine C. Meng, I. Kuntz, D. Abraham, G. Kellogg
1994J. Comput. Aided Mol. Des.54 citations
Semantic Scholar
Rational design of selective submicromolar inhibitors of Tritrichomonas foetus hypoxanthine-guanine-xanthine phosphoribosyltransferase.
Alex M. Aronov, Narsimha R. Munagala, P. O. D. de Montellano, I. Kuntz +1 more
2000Biochemistry51 citations
Semantic Scholar
Pairwise GB/SA Scoring Function for Structure-based Drug Design
Hao-Yang Liu, I. Kuntz, Xiaoqin Zou
200449 citations
Semantic Scholar
Structure-based design of inhibitors specific for bacterial thymidylate synthase.
T. Stout, D. Tondi, M. Rinaldi, D. Barlocco +6 more
1999Biochemistry48 citations
Semantic Scholar
Molecular docking programs successfully predict the binding of a beta-lactamase inhibitory protein to TEM-1 beta-lactamase.
N. Strynadka, M. Eisenstein, E. Katchalski-Katzir, B. Shoichet +12 more
1996Nature structural biology44 citations
Semantic Scholar
The Collaboratory for MS3D: A New Cyberinfrastructure for the Structural Elucidation of Biological Macromolecules and their Assemblies Using Mass Spectrometry-based Approaches
Eizadora T. Yu, A. Hawkins, I. Kuntz, L. Rahn +6 more
2008Journal of Proteome Research36 citations Open access
Semantic Scholar
Partial acetylation of lysine residues improves intraprotein cross-linking.
Xin Guo, P. Bandyopadhyay, B. Schilling, M. Young +5 more
2008Analytical Chemistry35 citations
Semantic Scholar
Apolipoprotein ( apo ) E 4 enhances amyloid peptide production in cultured neuronal cells : ApoE structure as a potential therapeutic target
Shiming Ye, Yadong Huang, K. Mullendorff, Li-Ming Dong +6 more
200535 citations
Semantic Scholar
Computer-assisted design of selective imidazole inhibitors for cytochrome p450 enzymes.
A. Verras, I. Kuntz, P. Ortiz de Montellano
2004Journal of Medicinal Chemistry35 citations Open access
Semantic Scholar
Investigating the extension of pairwise distance pharmacophore measures to triplet-based descriptors
A. Good, I. Kuntz
1995J. Comput. Aided Mol. Des.35 citations
Semantic Scholar
Photochemically knocking out glutamate receptors in vivo.
J. Chambers, H. Gouda, D. M. Young, I. Kuntz +1 more
2004Journal of the American Chemical Society34 citations
Semantic Scholar

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